(1R,5R)-N,N-dimethyl-6-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 488045
• 分子式: C16H26N4O3S2
• 平均质量: 386.53264
• 单一同位素质量: 386.14463271
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3nc(sc3)C(C)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)c1csc(n1)C(C)C
• InChI: InChI=1S/C16H26N4O3S2/c1-11(2)15-17-14(10-24-15)16(21)20-8-12-5-6-13(20)9-19(7-12)25(22,23)18(3)4/h10-13H,5-9H2,1-4H3/t12-,13+/m0/s1
• InChIKey: NREGBWWWZJNNMZ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-(2-isopropyl-1,3-thiazole-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8129017
• LogD (pH = 7.4): 0.8129048
• Log P: 0.81290483
• 摩尔折射率: 97.7201 cm^3
• 极化性: 38.44769 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.87
• LOG S: -2.58
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 2